(5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate

C17H24N2O4 — CID 70443954

IUPAC(5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate
SMILESCCCCC(=O)C1CCC(C(=O)Oc2ncc(OC)cn2)CC1
InChIInChI=1S/C17H24N2O4/c1-3-4-5-15(20)12-6-8-13(9-7-12)16(21)23-17-18-10-14(22-2)11-19-17/h10-13H,3-9H2,1-2H3
InChIKeyHZRSLCMRCFIMDR-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.96
Rot. Bonds7

About (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate

(5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate (PubChem CID 70443954) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate
PubChem CID70443954
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate
SMILESCCCCC(=O)C1CCC(C(=O)Oc2ncc(OC)cn2)CC1
InChIInChI=1S/C17H24N2O4/c1-3-4-5-15(20)12-6-8-13(9-7-12)16(21)23-17-18-10-14(22-2)11-19-17/h10-13H,3-9H2,1-2H3
InChIKeyHZRSLCMRCFIMDR-UHFFFAOYSA-N
XLogP2.96
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate?
The IUPAC name of (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate (CID 70443954) is (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate.
What is the SMILES notation for (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate?
The canonical SMILES for (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate is CCCCC(=O)C1CCC(C(=O)Oc2ncc(OC)cn2)CC1.
What is the InChIKey of (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate?
The InChIKey is HZRSLCMRCFIMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-4-5-15(20)12-6-8-13(9-7-12)16(21)23-17-18-10-14(22-2)11-19-17/h10-13H,3-9H2,1-2H3.
What are the key properties of (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate?
(5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate is sourced from PubChem (CID 70443954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).